O-methyl 2-(oxan-2-yl)ethanethioate

C8H14O2S — CID 19593899

IUPACO-methyl 2-(oxan-2-yl)ethanethioate
SMILESCOC(=S)CC1CCCCO1
InChIInChI=1S/C8H14O2S/c1-9-8(11)6-7-4-2-3-5-10-7/h7H,2-6H2,1H3
InChIKeyNXQYIIUVXKJWAY-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.92
Rot. Bonds2

About O-methyl 2-(oxan-2-yl)ethanethioate

O-methyl 2-(oxan-2-yl)ethanethioate (PubChem CID 19593899) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is O-methyl 2-(oxan-2-yl)ethanethioate.

Molecular Properties

Compound NameO-methyl 2-(oxan-2-yl)ethanethioate
PubChem CID19593899
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameO-methyl 2-(oxan-2-yl)ethanethioate
SMILESCOC(=S)CC1CCCCO1
InChIInChI=1S/C8H14O2S/c1-9-8(11)6-7-4-2-3-5-10-7/h7H,2-6H2,1H3
InChIKeyNXQYIIUVXKJWAY-UHFFFAOYSA-N
XLogP1.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-(oxan-2-yl)acetamide
CID 110407614
1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
CID 113360619
N-methoxy-1-(oxan-2-yl)methanamine
CID 60702614
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
2-methoxy-N-[2-(oxan-2-ylmethoxy)ethyl]ethanamine
CID 62570787
N-(2-methoxyethyl)-2-(oxolan-2-yl)acetamide
CID 110696561
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
4-methoxy-1-(oxolan-2-yl)butan-2-one
CID 62620585
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
methyl (2R)-1-[2-(oxolan-2-yl)acetyl]piperidine-2-carboxylate
CID 79832834
[(2S)-oxan-2-yl]methanol
CID 6950811
N-(2-methoxyethyl)-4-(oxan-2-ylmethoxy)butan-1-amine
CID 62565418

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(oxan-2-yl)ethanethioate?
The IUPAC name of O-methyl 2-(oxan-2-yl)ethanethioate (CID 19593899) is O-methyl 2-(oxan-2-yl)ethanethioate.
What is the SMILES notation for O-methyl 2-(oxan-2-yl)ethanethioate?
The canonical SMILES for O-methyl 2-(oxan-2-yl)ethanethioate is COC(=S)CC1CCCCO1.
What is the InChIKey of O-methyl 2-(oxan-2-yl)ethanethioate?
The InChIKey is NXQYIIUVXKJWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-9-8(11)6-7-4-2-3-5-10-7/h7H,2-6H2,1H3.
What are the key properties of O-methyl 2-(oxan-2-yl)ethanethioate?
O-methyl 2-(oxan-2-yl)ethanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(oxan-2-yl)ethanethioate is sourced from PubChem (CID 19593899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).